(3S)-4-[[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid

C38H53N7O8 — CID 23647417

IUPAC(3S)-4-[[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCCC(C(N)=O)C1)C(C)CC
InChIInChI=1S/C38H53N7O8/c1-5-7-13-29(41-31(46)20-25-15-17-27(18-16-25)40-38(53)43-28-14-9-8-11-24(28)4)35(50)42-30(21-32(47)48)36(51)44-33(23(3)6-2)37(52)45-19-10-12-26(22-45)34(39)49/h8-9,11,14-18,23,26,29-30,33H,5-7,10,12-13,19-22H2,1-4H3,(H2,39,49)(H,41,46)(H,42,50)(H,44,51)(H,47,48)(H2,40,43,53)/t23?,26?,29-,30-,33-/m0/s1
InChIKeyYHZGEJWBKIOHAE-VFOZSRSFSA-N
MW735.88 g/mol
LogP3.07
Rot. Bonds18

About (3S)-4-[[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 23647417) has the molecular formula C38H53N7O8 and a molecular weight of 735.88 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid
PubChem CID23647417
Molecular FormulaC38H53N7O8
Molecular Weight735.88 g/mol
Exact Mass735.40
IUPAC Name(3S)-4-[[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCCC(C(N)=O)C1)C(C)CC
InChIInChI=1S/C38H53N7O8/c1-5-7-13-29(41-31(46)20-25-15-17-27(18-16-25)40-38(53)43-28-14-9-8-11-24(28)4)35(50)42-30(21-32(47)48)36(51)44-33(23(3)6-2)37(52)45-19-10-12-26(22-45)34(39)49/h8-9,11,14-18,23,26,29-30,33H,5-7,10,12-13,19-22H2,1-4H3,(H2,39,49)(H,41,46)(H,42,50)(H,44,51)(H,47,48)(H2,40,43,53)/t23?,26?,29-,30-,33-/m0/s1
InChIKeyYHZGEJWBKIOHAE-VFOZSRSFSA-N
XLogP3.07
TPSA229.13 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.88
LogP ≤ 53.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3S)-4-[[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid (CID 23647417) is (3S)-4-[[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid is CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCCC(C(N)=O)C1)C(C)CC.
What is the InChIKey of (3S)-4-[[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is YHZGEJWBKIOHAE-VFOZSRSFSA-N. The full InChI is InChI=1S/C38H53N7O8/c1-5-7-13-29(41-31(46)20-25-15-17-27(18-16-25)40-38(53)43-28-14-9-8-11-24(28)4)35(50)42-30(21-32(47)48)36(51)44-33(23(3)6-2)37(52)45-19-10-12-26(22-45)34(39)49/h8-9,11,14-18,23,26,29-30,33H,5-7,10,12-13,19-22H2,1-4H3,(H2,39,49)(H,41,46)(H,42,50)(H,44,51)(H,47,48)(H2,40,43,53)/t23?,26?,29-,30-,33-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 735.88 g/mol, XLogP of 3.07, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 23647417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).